Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology II
FOCUS · B22 ·
Presentations
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Towards catalysis modeling with QMC
ORAL
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Presenters
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Viraaj Jayaram
- University of Chicago
Authors
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Viraaj Jayaram
- University of Chicago
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Ryan Pederson
- Argonne National Lab
- Department of Physics, Virginia Tech
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Liang Li
- Argonne National Laboratory
- Argonne National Lab
- Center for Nanoscale Materials, Argonne National Laboratory
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Anouar Benali
- Argonne Leadership Computing Facility, Argonne National Laboratory
- Argonne National Lab
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Ye Luo
- Argonne National Laboratory
- Argonne National Lab
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Maria Chan
- Argonne National Lab
- Argonne National Laboratory
- Center for Nanoscale Materials, Argonne National Laboratory
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Accelerating quantum Monte Carlo simulations on many-core processors via OpenMP nested threading
ORAL
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Presenters
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Ye Luo
- Argonne National Laboratory
Authors
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Ye Luo
- Argonne National Laboratory
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Structure and magnetism in bulk and uniaxially strained LaCoO<sub>3-x </sub>through ab-initio diffusion quantum Monte Carlo
ORAL
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Presenters
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Kayahan Saritas
- Materials Science and Technology Division, Oak Ridge National Laboratory
Authors
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Kayahan Saritas
- Materials Science and Technology Division, Oak Ridge National Laboratory
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Jaron Krogel
- Oak Ridge National Laboratory
- Materials Science and Technology Division, Oak Ridge National Laboratory
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Ho Nyung Lee
- Materials Science and Technology Division, Oak Ridge National Laboratory
- Materials Sciences and Technology Division, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
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Fernando Reboredo
- Oak Ridge National Laboratory
- Materials Science and Technology Division, Oak Ridge National Laboratory
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Accelerating Large-Scale GW Calculations on Many-Core and Hybrid CPU+GPU HPC Systems
ORAL
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Presenters
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Mauro Del Ben
- Lawrence Berkeley National Laboratory
Authors
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Mauro Del Ben
- Lawrence Berkeley National Laboratory
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Felipe Da Jornada
- Department of Physics, University of California, Berkeley
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- Physics, University of California at Berkeley
- Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- Physics, University of California, Berkeley
- UC Berkeley and Lawrence Berkeley National Lab
- Lawrence Berkeley National Lab
- Lawrence Berkeley National Lab and University of California, Berkeley
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Andrew Canning
- Lawrence Berkeley National Laboratory
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Steven G. Louie
- Physics, UC Berkeley
- University of California, Berkeley
- Department of Physics, University of California, Berkeley
- Physics Department, UC Berkeley and Lawrence Berkeley National Lab
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- Physics, University of California at Berkeley
- University of California at Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- Physics, University of California, Berkeley
- UC Berkeley and Lawrence Berkeley National Lab
- Physics, University of California - Berkeley
- Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Lab and University of California, Berkeley
- University of California - Berkeley, Lawrence Berkeley National Laboratory
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Jack Deslippe
- National Energy Research Scientific Computing Center (NERSC), Lawrence Berkeley National Laboratory
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Large scale GW and BSE calculations using interoperable software building blocks
ORAL
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Presenters
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Marco Govoni
- Materials Science Division, Argonne National Laboratory
- Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory
- Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory
Authors
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Marco Govoni
- Materials Science Division, Argonne National Laboratory
- Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory
- Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory
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He Ma
- Institute for Molecular Engineering and Department of Chemistry, University of Chicago
- Chemistry, University of Chicago
- University of Chicago
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Ngoc Linh Nguyen
- THEOS, Ecole Polytechnique Federale de Lausanne
- University of Chicago
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Francois Gygi
- University of California, Davis
- Computer Science, University of California Davis
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Giulia Galli
- Institute for Molecular Engineering, University of Chicago
- Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
- University of Chicago, Argonne National Lab
- Institute for Molecular Engineering and Department of Chemistry, University of Chicago
- University of Chicago and Argonne National Laboratory
- The Institute for Molecular Engineering, University of Chicago
- University of Chicago
- Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory
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Pushing the Accuracy Limits of Scalable Fixed-Node Diffusion Monte Carlo for Noncovalent Interactions
ORAL
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Presenters
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Matus Dubecky
- Department of Physics, University of Ostrava
- Physics, University of Ostrava
Authors
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Matus Dubecky
- Department of Physics, University of Ostrava
- Physics, University of Ostrava
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Deep Machine Learning for Atomically-Resolved Imaging Experiments: Physics Extraction and Feedback
Invited
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Presenters
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Maxim Ziatdinov
- Oak Ridge National Laboratory
Authors
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Maxim Ziatdinov
- Oak Ridge National Laboratory
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Decoding Inverse Imaging Problems in Materials with Distributed Deep Learning
ORAL
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Presenters
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Nouamane Laanait
- Oak Ridge National Laboratory
Authors
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Nouamane Laanait
- Oak Ridge National Laboratory
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Albina Y Borisevich
- Center for Nanophase Materials Sciences, Oak Ridge National Lab
- Materials Science and Technology Division, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
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Alexander Sergeev
- Uber Technologies, Inc.
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Sean Treichler
- NVIDIA Corporation
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Michael A. Matheson
- Oak Ridge National Laboratory
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Convolutional neural network based super resolution for brain cell mapping
ORAL
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Presenters
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Prabhat KC
- X-ray Science Division, Argonne National Laboratory
Authors
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Prabhat KC
- X-ray Science Division, Argonne National Laboratory
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Vincent De Andrade
- X-ray Science Division, Argonne National Laboratory
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Narayanan Kasthuri
- Department of Neurobiology, The University of Chicago
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Jussi-Petteri Suuronen
- European Synchrotron Radiation Facility
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Towards Exascale Bio-molecular Simulations with Artificial Intelligence Workflows
ORAL
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Presenters
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Arvind Ramanathan
- Oak Ridge National Laboratory
Authors
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Arvind Ramanathan
- Oak Ridge National Laboratory
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Debsindhu Bhowmik
- Oak Ridge National Laboratory
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heng ma
- Oak Ridge National Laboratory
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Michael Todd Young
- Oak Ridge National Laboratory
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Chris Stanley
- Oak Ridge National Laboratory
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Dynamical Implications of Hyperparameters in Reinforcement Learning
ORAL
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Presenters
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Hyun Jin Kim
- Northwestern University
Authors
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Hyun Jin Kim
- Northwestern University
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Daniel Shams
- Northwestern University
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David Schwab
- The Graduate Center, City University of New York
- City University of New York
- Institute for Theoretical Science, CUNY Graduate Center
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ExaTN - A Scalable Exascale Math Library for Hierarchical Tensor Network Representations and Simulations
ORAL
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Presenters
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Alexander McCaskey
- Oak Ridge National Laboratory
Authors
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Alexander McCaskey
- Oak Ridge National Laboratory
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Eugen Dumitrescu
- Oak Ridge National Laboratory
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Dmitry Liakh
- Oak Ridge National Laboratory
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Gonzalo Alvarez
- Oak Ridge National Laboratory
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Tiffany Mintz
- Oak Ridge National Laboratory
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UV/vis absorption spectra database auto-generated for optical applications via the Argonne data science program
ORAL
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Presenters
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Ganesh Sivaraman
- Argonne Leadership Computing Facility, Argonne National Laboratory
Authors
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Edward J. Beard
- Cavendish Laboratory, Department of Physics, University of Cambridge
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Ganesh Sivaraman
- Argonne Leadership Computing Facility, Argonne National Laboratory
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Alvaro Vazquez-Mayagoitia
- Argonne National Lab
- Argonne Leadership Computing Facility, Argonne National Laboratory
- Argonne National Labs
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Venkatram Vishwanath
- Argonne Leadership Computing Facility, Argonne National Laboratory
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Jacqueline M Cole
- Cavendish Laboratory, Department of Physics, University of Cambridge
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